Chemoinformaics analysis of Camptothecin
Molecular Weight | 348.358 | nRot | 1 |
Heavy Atom Molecular Weight | 332.23 | nRig | 27 |
Exact Molecular Weight | 348.111 | nRing | 5 |
Solubility: LogS | -4.418 | nHRing | 4 |
Solubility: LogP | 2.061 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 49.4767 |
nHD | 1 | BPOL | 22.3733 |
QED | 0.533 |
Synth | 3.176 |
Natural Product Likeliness | 1.015 |
NR-PPAR-gamma | 0.897 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.034 |
HIA | 0.004 |
CACO-2 | -4.958 |
MDCK | 0.0000284 |
BBB | 0.586 |
PPB | 0.886494 |
VDSS | 0.795 |
FU | 0.0473196 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.765 |
CYP2c19-inh | 0.635 |
CYP2c19-sub | 0.26 |
CYP2c9-inh | 0.574 |
CYP2c9-sub | 0.324 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.365 |
CYP3a4-inh | 0.374 |
CYP3a4-sub | 0.357 |
CL | 7.535 |
T12 | 0.239 |
hERG | 0.221 |
Ames | 0.858 |
ROA | 0.864 |
SkinSen | 0.037 |
Carcinogencity | 0.779 |
EI | 0.015 |
Respiratory | 0.046 |
NR-Aromatase | 0.944 |
Antiviral | Yes |
Prediction | 0.787562 |